 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/minusglu/Other Metals/Co/crystal_high_Co_Minus_Glu_re_twoh2o.com
 Output=/home/long/gaussian/Cu_coord output1/minusglu/Other Metals/Co/crystal_high_Co_Minus_Glu_re_twoh2o.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-1818.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      1821.
  
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 This is part of the Gaussian(R) 09 program.  It is based on
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 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
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 including trade secrets, belonging to Gaussian, Inc.
  
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 Warning -- This program may not be used in any manner that
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                14-May-2020 
 ******************************************
 %chk=crystal_high_Co_Minus_Glu_re_twoh2o.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 -------------------
 Title Card Required
 -------------------
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                    -1   -4.23097  -2.85962   2.03401 
 C                    0    -3.68477  -3.49957   0.72678 
 C                    0    -2.36478  -2.91578   0.30834 
 C                    0    -2.03916  -1.96403  -0.64112 
 N                    0    -1.14772  -3.21786   0.94035 
 C                    0    -0.14982  -2.46554   0.39557 
 N                    0    -0.66109  -1.67548  -0.57043 
 C                    -1   -2.81291   3.98901   2.20785 
 C                    0    -2.64193   4.16009   0.67318 
 C                    0    -1.51964   3.33513   0.10576 
 C                    0    -1.51713   2.06901  -0.45391 
 N                    0    -0.17232   3.7263    0.09835 
 C                    0     0.59433   2.724    -0.42903 
 N                    0    -0.19902   1.69313  -0.7737 
 C                    -1    4.38027  -0.01806   2.98231 
 C                    0     4.88202  -0.44553   1.58861 
 C                    0     3.80703  -0.46778   0.5332 
 C                    0     2.45487  -0.15228   0.55036 
 N                    0     4.06552  -0.86881  -0.78759 
 C                    0     2.9218   -0.79255  -1.52343 
 N                    0     1.91601  -0.3542   -0.73411 
 H                    0    -5.20084  -3.30137   2.28566 
 H                    0    -4.37019  -1.77851   1.91647 
 H                    0    -3.55922  -3.02968   2.88489 
 H                    0    -4.40543  -3.34086  -0.0829 
 H                    0    -3.59528  -4.58697   0.85303 
 H                    0    -2.69371  -1.48619  -1.34881 
 H                    0    -1.02915  -3.89975   1.68222 
 H                    0     0.88193  -2.50986   0.70027 
 H                    0    -3.01458   2.94345   2.4686 
 H                    0    -3.65585   4.59506   2.55622 
 H                    0    -1.92023   4.31426   2.75634 
 H                    0    -3.57154   3.86125   0.17558 
 H                    0    -2.48931   5.22005   0.43007 
 H                    0    -2.35796   1.40403  -0.57254 
 H                    0     0.17657   4.62435   0.41695 
 H                    0     1.6619    2.77941  -0.5642 
 H                    0     3.97119   0.99981   2.96986 
 H                    0     3.61093  -0.70159   3.36234 
 H                    0     5.21178  -0.0293    3.6936 
 H                    0     5.33499  -1.44549   1.65686 
 H                    0     5.68447   0.2342    1.26651 
 H                    0     1.85522   0.20523   1.37057 
 H                    0     4.96892  -1.16899  -1.14051 
 H                    0     2.85574  -1.05068  -2.56913 
 O                    0    -1.29014   0.08452  -2.85781 
 H                    0    -1.24404  -0.42506  -3.69071 
 H                    0    -2.01665   0.73665  -2.87512 
 Co                   0     0.15357  -0.11631  -1.45558 
 O                    0     1.0519   -0.94443  -2.63601 
 H                    0     1.23543  -0.56026  -3.49644 
 H                    0     1.06658  -1.89144  -2.79274 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -4.231          Frozen                          !
 ! Y1    R(1,-2)                -2.8596         Frozen                          !
 ! Z1    R(1,-3)                 2.034          Frozen                          !
 ! X8    R(8,-1)                -2.8129         Frozen                          !
 ! Y8    R(8,-2)                 3.989          Frozen                          !
 ! Z8    R(8,-3)                 2.2079         Frozen                          !
 ! X15   R(15,-1)                4.3803         Frozen                          !
 ! Y15   R(15,-2)               -0.0181         Frozen                          !
 ! Z15   R(15,-3)                2.9823         Frozen                          !
 ! R1    R(1,2)                  1.5546         estimate D2E/DX2                !
 ! R2    R(1,22)                 1.095          estimate D2E/DX2                !
 ! R3    R(1,23)                 1.0964         estimate D2E/DX2                !
 ! R4    R(1,24)                 1.0973         estimate D2E/DX2                !
 ! R5    R(2,3)                  1.5028         estimate D2E/DX2                !
 ! R6    R(2,25)                 1.0955         estimate D2E/DX2                !
 ! R7    R(2,26)                 1.0984         estimate D2E/DX2                !
 ! R8    R(3,4)                  1.3832         estimate D2E/DX2                !
 ! R9    R(3,5)                  1.4043         estimate D2E/DX2                !
 ! R10   R(4,7)                  1.4097         estimate D2E/DX2                !
 ! R11   R(4,27)                 1.0759         estimate D2E/DX2                !
 ! R12   R(5,6)                  1.3633         estimate D2E/DX2                !
 ! R13   R(5,28)                 1.0146         estimate D2E/DX2                !
 ! R14   R(6,7)                  1.3486         estimate D2E/DX2                !
 ! R15   R(6,29)                 1.0767         estimate D2E/DX2                !
 ! R16   R(7,49)                 1.9693         estimate D2E/DX2                !
 ! R17   R(8,9)                  1.5536         estimate D2E/DX2                !
 ! R18   R(8,30)                 1.0963         estimate D2E/DX2                !
 ! R19   R(8,31)                 1.0951         estimate D2E/DX2                !
 ! R20   R(8,32)                 1.097          estimate D2E/DX2                !
 ! R21   R(9,10)                 1.504          estimate D2E/DX2                !
 ! R22   R(9,33)                 1.0959         estimate D2E/DX2                !
 ! R23   R(9,34)                 1.0981         estimate D2E/DX2                !
 ! R24   R(10,11)                1.3843         estimate D2E/DX2                !
 ! R25   R(10,12)                1.403          estimate D2E/DX2                !
 ! R26   R(11,14)                1.4075         estimate D2E/DX2                !
 ! R27   R(11,35)                1.0785         estimate D2E/DX2                !
 ! R28   R(12,13)                1.3677         estimate D2E/DX2                !
 ! R29   R(12,36)                1.0148         estimate D2E/DX2                !
 ! R30   R(13,14)                1.3457         estimate D2E/DX2                !
 ! R31   R(13,37)                1.0775         estimate D2E/DX2                !
 ! R32   R(14,49)                1.9655         estimate D2E/DX2                !
 ! R33   R(15,16)                1.5417         estimate D2E/DX2                !
 ! R34   R(15,38)                1.0971         estimate D2E/DX2                !
 ! R35   R(15,39)                1.097          estimate D2E/DX2                !
 ! R36   R(15,40)                1.0943         estimate D2E/DX2                !
 ! R37   R(16,17)                1.5067         estimate D2E/DX2                !
 ! R38   R(16,41)                1.0999         estimate D2E/DX2                !
 ! R39   R(16,42)                1.0999         estimate D2E/DX2                !
 ! R40   R(17,18)                1.3886         estimate D2E/DX2                !
 ! R41   R(17,19)                1.4043         estimate D2E/DX2                !
 ! R42   R(18,21)                1.4075         estimate D2E/DX2                !
 ! R43   R(18,43)                1.0771         estimate D2E/DX2                !
 ! R44   R(19,20)                1.3621         estimate D2E/DX2                !
 ! R45   R(19,44)                1.0153         estimate D2E/DX2                !
 ! R46   R(20,21)                1.3516         estimate D2E/DX2                !
 ! R47   R(20,45)                1.0791         estimate D2E/DX2                !
 ! R48   R(21,49)                1.9192         estimate D2E/DX2                !
 ! R49   R(46,47)                0.9775         estimate D2E/DX2                !
 ! R50   R(46,48)                0.9764         estimate D2E/DX2                !
 ! R51   R(46,49)                2.0226         estimate D2E/DX2                !
 ! R52   R(49,50)                1.6989         estimate D2E/DX2                !
 ! R53   R(50,51)                0.96           estimate D2E/DX2                !
 ! R54   R(50,52)                0.96           estimate D2E/DX2                !
 ! A1    A(2,1,22)             109.7776         estimate D2E/DX2                !
 ! A2    A(2,1,23)             111.1242         estimate D2E/DX2                !
 ! A3    A(2,1,24)             111.9094         estimate D2E/DX2                !
 ! A4    A(22,1,23)            108.0572         estimate D2E/DX2                !
 ! A5    A(22,1,24)            107.5464         estimate D2E/DX2                !
 ! A6    A(23,1,24)            108.2815         estimate D2E/DX2                !
 ! A7    A(1,2,3)              112.5099         estimate D2E/DX2                !
 ! A8    A(1,2,25)             109.3127         estimate D2E/DX2                !
 ! A9    A(1,2,26)             109.8477         estimate D2E/DX2                !
 ! A10   A(3,2,25)             108.4059         estimate D2E/DX2                !
 ! A11   A(3,2,26)             110.1848         estimate D2E/DX2                !
 ! A12   A(25,2,26)            106.3785         estimate D2E/DX2                !
 ! A13   A(2,3,4)              131.6978         estimate D2E/DX2                !
 ! A14   A(2,3,5)              123.5313         estimate D2E/DX2                !
 ! A15   A(4,3,5)              104.6509         estimate D2E/DX2                !
 ! A16   A(3,4,7)              109.6659         estimate D2E/DX2                !
 ! A17   A(3,4,27)             127.8697         estimate D2E/DX2                !
 ! A18   A(7,4,27)             122.4644         estimate D2E/DX2                !
 ! A19   A(3,5,6)              109.6234         estimate D2E/DX2                !
 ! A20   A(3,5,28)             125.0967         estimate D2E/DX2                !
 ! A21   A(6,5,28)             125.2767         estimate D2E/DX2                !
 ! A22   A(5,6,7)              109.3914         estimate D2E/DX2                !
 ! A23   A(5,6,29)             124.4445         estimate D2E/DX2                !
 ! A24   A(7,6,29)             126.1639         estimate D2E/DX2                !
 ! A25   A(4,7,6)              106.6546         estimate D2E/DX2                !
 ! A26   A(4,7,49)             122.9503         estimate D2E/DX2                !
 ! A27   A(6,7,49)             128.9723         estimate D2E/DX2                !
 ! A28   A(9,8,30)             111.1131         estimate D2E/DX2                !
 ! A29   A(9,8,31)             109.7556         estimate D2E/DX2                !
 ! A30   A(9,8,32)             111.8191         estimate D2E/DX2                !
 ! A31   A(30,8,31)            108.0925         estimate D2E/DX2                !
 ! A32   A(30,8,32)            108.2725         estimate D2E/DX2                !
 ! A33   A(31,8,32)            107.6516         estimate D2E/DX2                !
 ! A34   A(8,9,10)             113.2278         estimate D2E/DX2                !
 ! A35   A(8,9,33)             108.9736         estimate D2E/DX2                !
 ! A36   A(8,9,34)             109.893          estimate D2E/DX2                !
 ! A37   A(10,9,33)            108.185          estimate D2E/DX2                !
 ! A38   A(10,9,34)            110.0114         estimate D2E/DX2                !
 ! A39   A(33,9,34)            106.2942         estimate D2E/DX2                !
 ! A40   A(9,10,11)            130.9623         estimate D2E/DX2                !
 ! A41   A(9,10,12)            124.4478         estimate D2E/DX2                !
 ! A42   A(11,10,12)           104.5446         estimate D2E/DX2                !
 ! A43   A(10,11,14)           109.744          estimate D2E/DX2                !
 ! A44   A(10,11,35)           127.3703         estimate D2E/DX2                !
 ! A45   A(14,11,35)           122.7147         estimate D2E/DX2                !
 ! A46   A(10,12,13)           109.6346         estimate D2E/DX2                !
 ! A47   A(10,12,36)           125.1183         estimate D2E/DX2                !
 ! A48   A(13,12,36)           125.2342         estimate D2E/DX2                !
 ! A49   A(12,13,14)           109.2506         estimate D2E/DX2                !
 ! A50   A(12,13,37)           124.4764         estimate D2E/DX2                !
 ! A51   A(14,13,37)           126.2539         estimate D2E/DX2                !
 ! A52   A(11,14,13)           106.8186         estimate D2E/DX2                !
 ! A53   A(11,14,49)           119.5161         estimate D2E/DX2                !
 ! A54   A(13,14,49)           133.4966         estimate D2E/DX2                !
 ! A55   A(16,15,38)           111.6141         estimate D2E/DX2                !
 ! A56   A(16,15,39)           111.6309         estimate D2E/DX2                !
 ! A57   A(16,15,40)           109.721          estimate D2E/DX2                !
 ! A58   A(38,15,39)           108.6945         estimate D2E/DX2                !
 ! A59   A(38,15,40)           107.4726         estimate D2E/DX2                !
 ! A60   A(39,15,40)           107.5365         estimate D2E/DX2                !
 ! A61   A(15,16,17)           113.8993         estimate D2E/DX2                !
 ! A62   A(15,16,41)           109.27           estimate D2E/DX2                !
 ! A63   A(15,16,42)           109.3188         estimate D2E/DX2                !
 ! A64   A(17,16,41)           108.8979         estimate D2E/DX2                !
 ! A65   A(17,16,42)           108.9375         estimate D2E/DX2                !
 ! A66   A(41,16,42)           106.2348         estimate D2E/DX2                !
 ! A67   A(16,17,18)           133.0604         estimate D2E/DX2                !
 ! A68   A(16,17,19)           122.1214         estimate D2E/DX2                !
 ! A69   A(18,17,19)           104.818          estimate D2E/DX2                !
 ! A70   A(17,18,21)           109.2042         estimate D2E/DX2                !
 ! A71   A(17,18,43)           128.8254         estimate D2E/DX2                !
 ! A72   A(21,18,43)           121.9663         estimate D2E/DX2                !
 ! A73   A(17,19,20)           109.727          estimate D2E/DX2                !
 ! A74   A(17,19,44)           125.1101         estimate D2E/DX2                !
 ! A75   A(20,19,44)           125.1629         estimate D2E/DX2                !
 ! A76   A(19,20,21)           109.1173         estimate D2E/DX2                !
 ! A77   A(19,20,45)           124.1597         estimate D2E/DX2                !
 ! A78   A(21,20,45)           126.7226         estimate D2E/DX2                !
 ! A79   A(18,21,20)           107.1326         estimate D2E/DX2                !
 ! A80   A(18,21,49)           132.5996         estimate D2E/DX2                !
 ! A81   A(20,21,49)           120.2671         estimate D2E/DX2                !
 ! A82   A(47,46,48)           111.6017         estimate D2E/DX2                !
 ! A83   A(47,46,49)           120.3515         estimate D2E/DX2                !
 ! A84   A(48,46,49)           127.5682         estimate D2E/DX2                !
 ! A85   A(7,49,14)            119.9153         estimate D2E/DX2                !
 ! A86   A(7,49,21)             96.476          estimate D2E/DX2                !
 ! A87   A(7,49,46)             95.4478         estimate D2E/DX2                !
 ! A88   A(7,49,50)             98.3439         estimate D2E/DX2                !
 ! A89   A(14,49,21)            98.5358         estimate D2E/DX2                !
 ! A90   A(14,49,46)            91.2069         estimate D2E/DX2                !
 ! A91   A(14,49,50)           141.6876         estimate D2E/DX2                !
 ! A92   A(21,49,46)           158.1901         estimate D2E/DX2                !
 ! A93   A(21,49,50)            73.4528         estimate D2E/DX2                !
 ! A94   A(46,49,50)            86.7968         estimate D2E/DX2                !
 ! A95   A(49,50,51)           121.9228         estimate D2E/DX2                !
 ! A96   A(49,50,52)           127.04           estimate D2E/DX2                !
 ! A97   A(51,50,52)           104.2124         estimate D2E/DX2                !
 ! D1    D(22,1,2,3)           178.8207         estimate D2E/DX2                !
 ! D2    D(22,1,2,25)           58.3302         estimate D2E/DX2                !
 ! D3    D(22,1,2,26)          -58.0396         estimate D2E/DX2                !
 ! D4    D(23,1,2,3)            59.3452         estimate D2E/DX2                !
 ! D5    D(23,1,2,25)          -61.1453         estimate D2E/DX2                !
 ! D6    D(23,1,2,26)         -177.5151         estimate D2E/DX2                !
 ! D7    D(24,1,2,3)           -61.8429         estimate D2E/DX2                !
 ! D8    D(24,1,2,25)          177.6665         estimate D2E/DX2                !
 ! D9    D(24,1,2,26)           61.2968         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)           -100.1867         estimate D2E/DX2                !
 ! D11   D(1,2,3,5)             75.188          estimate D2E/DX2                !
 ! D12   D(25,2,3,4)            20.8244         estimate D2E/DX2                !
 ! D13   D(25,2,3,5)          -163.8009         estimate D2E/DX2                !
 ! D14   D(26,2,3,4)           136.8624         estimate D2E/DX2                !
 ! D15   D(26,2,3,5)           -47.7629         estimate D2E/DX2                !
 ! D16   D(2,3,4,7)            174.9141         estimate D2E/DX2                !
 ! D17   D(2,3,4,27)            -5.1639         estimate D2E/DX2                !
 ! D18   D(5,3,4,7)             -1.1019         estimate D2E/DX2                !
 ! D19   D(5,3,4,27)           178.8202         estimate D2E/DX2                !
 ! D20   D(2,3,5,6)           -175.8263         estimate D2E/DX2                !
 ! D21   D(2,3,5,28)             4.791          estimate D2E/DX2                !
 ! D22   D(4,3,5,6)              0.6056         estimate D2E/DX2                !
 ! D23   D(4,3,5,28)          -178.7771         estimate D2E/DX2                !
 ! D24   D(3,4,7,6)              1.2115         estimate D2E/DX2                !
 ! D25   D(3,4,7,49)          -166.2708         estimate D2E/DX2                !
 ! D26   D(27,4,7,6)          -178.7155         estimate D2E/DX2                !
 ! D27   D(27,4,7,49)           13.8022         estimate D2E/DX2                !
 ! D28   D(3,5,6,7)              0.1343         estimate D2E/DX2                !
 ! D29   D(3,5,6,29)          -179.7397         estimate D2E/DX2                !
 ! D30   D(28,5,6,7)           179.5156         estimate D2E/DX2                !
 ! D31   D(28,5,6,29)           -0.3583         estimate D2E/DX2                !
 ! D32   D(5,6,7,4)             -0.809          estimate D2E/DX2                !
 ! D33   D(5,6,7,49)           165.6618         estimate D2E/DX2                !
 ! D34   D(29,6,7,4)           179.0622         estimate D2E/DX2                !
 ! D35   D(29,6,7,49)          -14.467          estimate D2E/DX2                !
 ! D36   D(4,7,49,14)           70.6671         estimate D2E/DX2                !
 ! D37   D(4,7,49,21)          174.4153         estimate D2E/DX2                !
 ! D38   D(4,7,49,46)          -23.8804         estimate D2E/DX2                !
 ! D39   D(4,7,49,50)         -111.4306         estimate D2E/DX2                !
 ! D40   D(6,7,49,14)          -93.8418         estimate D2E/DX2                !
 ! D41   D(6,7,49,21)            9.9065         estimate D2E/DX2                !
 ! D42   D(6,7,49,46)          171.6107         estimate D2E/DX2                !
 ! D43   D(6,7,49,50)           84.0605         estimate D2E/DX2                !
 ! D44   D(30,8,9,10)          -59.2599         estimate D2E/DX2                !
 ! D45   D(30,8,9,33)           61.1831         estimate D2E/DX2                !
 ! D46   D(30,8,9,34)          177.2824         estimate D2E/DX2                !
 ! D47   D(31,8,9,10)         -178.758          estimate D2E/DX2                !
 ! D48   D(31,8,9,33)          -58.3149         estimate D2E/DX2                !
 ! D49   D(31,8,9,34)           57.7843         estimate D2E/DX2                !
 ! D50   D(32,8,9,10)           61.8462         estimate D2E/DX2                !
 ! D51   D(32,8,9,33)         -177.7108         estimate D2E/DX2                !
 ! D52   D(32,8,9,34)          -61.6116         estimate D2E/DX2                !
 ! D53   D(8,9,10,11)           93.3298         estimate D2E/DX2                !
 ! D54   D(8,9,10,12)          -83.8273         estimate D2E/DX2                !
 ! D55   D(33,9,10,11)         -27.5602         estimate D2E/DX2                !
 ! D56   D(33,9,10,12)         155.2827         estimate D2E/DX2                !
 ! D57   D(34,9,10,11)        -143.2775         estimate D2E/DX2                !
 ! D58   D(34,9,10,12)          39.5654         estimate D2E/DX2                !
 ! D59   D(9,10,11,14)        -176.6919         estimate D2E/DX2                !
 ! D60   D(9,10,11,35)          -1.3842         estimate D2E/DX2                !
 ! D61   D(12,10,11,14)          0.8864         estimate D2E/DX2                !
 ! D62   D(12,10,11,35)        176.1941         estimate D2E/DX2                !
 ! D63   D(9,10,12,13)         177.0573         estimate D2E/DX2                !
 ! D64   D(9,10,12,36)          -4.1898         estimate D2E/DX2                !
 ! D65   D(11,10,12,13)         -0.7252         estimate D2E/DX2                !
 ! D66   D(11,10,12,36)        178.0277         estimate D2E/DX2                !
 ! D67   D(10,11,14,13)         -0.7381         estimate D2E/DX2                !
 ! D68   D(10,11,14,49)        175.1602         estimate D2E/DX2                !
 ! D69   D(35,11,14,13)       -176.3064         estimate D2E/DX2                !
 ! D70   D(35,11,14,49)         -0.4081         estimate D2E/DX2                !
 ! D71   D(10,12,13,14)          0.2933         estimate D2E/DX2                !
 ! D72   D(10,12,13,37)        178.7876         estimate D2E/DX2                !
 ! D73   D(36,12,13,14)       -178.4578         estimate D2E/DX2                !
 ! D74   D(36,12,13,37)          0.0365         estimate D2E/DX2                !
 ! D75   D(12,13,14,11)          0.2643         estimate D2E/DX2                !
 ! D76   D(12,13,14,49)       -174.8134         estimate D2E/DX2                !
 ! D77   D(37,13,14,11)       -178.1965         estimate D2E/DX2                !
 ! D78   D(37,13,14,49)          6.7259         estimate D2E/DX2                !
 ! D79   D(11,14,49,7)         -46.0164         estimate D2E/DX2                !
 ! D80   D(11,14,49,21)       -148.6046         estimate D2E/DX2                !
 ! D81   D(11,14,49,46)         50.9726         estimate D2E/DX2                !
 ! D82   D(11,14,49,50)        137.3326         estimate D2E/DX2                !
 ! D83   D(13,14,49,7)         128.5677         estimate D2E/DX2                !
 ! D84   D(13,14,49,21)         25.9796         estimate D2E/DX2                !
 ! D85   D(13,14,49,46)       -134.4433         estimate D2E/DX2                !
 ! D86   D(13,14,49,50)        -48.0833         estimate D2E/DX2                !
 ! D87   D(38,15,16,17)        -61.1958         estimate D2E/DX2                !
 ! D88   D(38,15,16,41)        176.7851         estimate D2E/DX2                !
 ! D89   D(38,15,16,42)         60.9108         estimate D2E/DX2                !
 ! D90   D(39,15,16,17)         60.6746         estimate D2E/DX2                !
 ! D91   D(39,15,16,41)        -61.3445         estimate D2E/DX2                !
 ! D92   D(39,15,16,42)       -177.2187         estimate D2E/DX2                !
 ! D93   D(40,15,16,17)        179.7845         estimate D2E/DX2                !
 ! D94   D(40,15,16,41)         57.7654         estimate D2E/DX2                !
 ! D95   D(40,15,16,42)        -58.1088         estimate D2E/DX2                !
 ! D96   D(15,16,17,18)          1.6905         estimate D2E/DX2                !
 ! D97   D(15,16,17,19)       -178.1189         estimate D2E/DX2                !
 ! D98   D(41,16,17,18)        123.9146         estimate D2E/DX2                !
 ! D99   D(41,16,17,19)        -55.8948         estimate D2E/DX2                !
 ! D100  D(42,16,17,18)       -120.6261         estimate D2E/DX2                !
 ! D101  D(42,16,17,19)         59.5645         estimate D2E/DX2                !
 ! D102  D(16,17,18,21)        179.9106         estimate D2E/DX2                !
 ! D103  D(16,17,18,43)          0.6474         estimate D2E/DX2                !
 ! D104  D(19,17,18,21)         -0.2564         estimate D2E/DX2                !
 ! D105  D(19,17,18,43)       -179.5195         estimate D2E/DX2                !
 ! D106  D(16,17,19,20)       -179.9984         estimate D2E/DX2                !
 ! D107  D(16,17,19,44)         -0.0736         estimate D2E/DX2                !
 ! D108  D(18,17,19,20)          0.1457         estimate D2E/DX2                !
 ! D109  D(18,17,19,44)       -179.9295         estimate D2E/DX2                !
 ! D110  D(17,18,21,20)          0.2782         estimate D2E/DX2                !
 ! D111  D(17,18,21,49)       -179.4092         estimate D2E/DX2                !
 ! D112  D(43,18,21,20)        179.6015         estimate D2E/DX2                !
 ! D113  D(43,18,21,49)         -0.0858         estimate D2E/DX2                !
 ! D114  D(17,19,20,21)          0.0239         estimate D2E/DX2                !
 ! D115  D(17,19,20,45)       -179.7799         estimate D2E/DX2                !
 ! D116  D(44,19,20,21)       -179.9009         estimate D2E/DX2                !
 ! D117  D(44,19,20,45)          0.2954         estimate D2E/DX2                !
 ! D118  D(19,20,21,18)         -0.1828         estimate D2E/DX2                !
 ! D119  D(19,20,21,49)        179.5507         estimate D2E/DX2                !
 ! D120  D(45,20,21,18)        179.6146         estimate D2E/DX2                !
 ! D121  D(45,20,21,49)         -0.6519         estimate D2E/DX2                !
 ! D122  D(18,21,49,7)         -72.9406         estimate D2E/DX2                !
 ! D123  D(18,21,49,14)         48.6994         estimate D2E/DX2                !
 ! D124  D(18,21,49,46)        164.3191         estimate D2E/DX2                !
 ! D125  D(18,21,49,50)       -169.7537         estimate D2E/DX2                !
 ! D126  D(20,21,49,7)         107.4053         estimate D2E/DX2                !
 ! D127  D(20,21,49,14)       -130.9546         estimate D2E/DX2                !
 ! D128  D(20,21,49,46)        -15.335          estimate D2E/DX2                !
 ! D129  D(20,21,49,50)         10.5922         estimate D2E/DX2                !
 ! D130  D(47,46,49,7)         -86.1142         estimate D2E/DX2                !
 ! D131  D(47,46,49,14)        153.6803         estimate D2E/DX2                !
 ! D132  D(47,46,49,21)         36.7926         estimate D2E/DX2                !
 ! D133  D(47,46,49,50)         11.9721         estimate D2E/DX2                !
 ! D134  D(48,46,49,7)         102.5216         estimate D2E/DX2                !
 ! D135  D(48,46,49,14)        -17.6839         estimate D2E/DX2                !
 ! D136  D(48,46,49,21)       -134.5716         estimate D2E/DX2                !
 ! D137  D(48,46,49,50)       -159.3921         estimate D2E/DX2                !
 ! D138  D(7,49,50,51)         149.2934         estimate D2E/DX2                !
 ! D139  D(7,49,50,52)           2.9334         estimate D2E/DX2                !
 ! D140  D(14,49,50,51)        -33.64           estimate D2E/DX2                !
 ! D141  D(14,49,50,52)        180.0            estimate D2E/DX2                !
 ! D142  D(21,49,50,51)       -116.3856         estimate D2E/DX2                !
 ! D143  D(21,49,50,52)         97.2544         estimate D2E/DX2                !
 ! D144  D(46,49,50,51)         54.2509         estimate D2E/DX2                !
 ! D145  D(46,49,50,52)        -92.1091         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    312 maximum allowed number of steps=    312.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C15H28CoN6O2(2+,2)
 Framework group  C1[X(C15H28CoN6O2)]
 Deg. of freedom   150
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.245336   -2.878842    2.154532
      2          6           0       -3.628037   -3.556092    0.898746
      3          6           0       -2.317786   -2.939017    0.497816
      4          6           0       -1.995906   -2.019980   -0.484574
      5          7           0       -1.113243   -3.161455    1.184487
      6          6           0       -0.126701   -2.395197    0.638435
      7          7           0       -0.633607   -1.672458   -0.381103
      8          6           0       -3.103673    4.022618    2.047977
      9          6           0       -2.884693    4.128945    0.513552
     10          6           0       -1.711367    3.324965    0.024704
     11          6           0       -1.639239    2.035336   -0.473244
     12          7           0       -0.380991    3.770025    0.044251
     13          6           0        0.442707    2.776390   -0.408190
     14          7           0       -0.296814    1.699091   -0.729773
     15          6           0        4.208550    0.352793    3.257057
     16          6           0        4.776237   -0.118230    1.903262
     17          6           0        3.741413   -0.233401    0.814277
     18          6           0        2.378193    0.027116    0.770436
     19          7           0        4.062534   -0.684565   -0.476244
     20          6           0        2.943782   -0.689353   -1.253263
     21          7           0        1.893987   -0.256162   -0.520412
     22          1           0       -5.205546   -3.347609    2.394026
     23          1           0       -4.422486   -1.810950    1.980663
     24          1           0       -3.598332   -2.981577    3.034870
     25          1           0       -4.324914   -3.464758    0.058413
     26          1           0       -3.500615   -4.631881    1.079916
     27          1           0       -2.642901   -1.602692   -1.236138
     28          1           0       -0.994696   -3.802682    1.961774
     29          1           0        0.894415   -2.383155    0.979720
     30          1           0       -3.273458    2.982967    2.351537
     31          1           0       -3.981633    4.609320    2.338115
     32          1           0       -2.244623    4.409189    2.610205
     33          1           0       -3.783475    3.769598   -0.000397
     34          1           0       -2.765087    5.181792    0.225247
     35          1           0       -2.448594    1.331808   -0.588319
     36          1           0       -0.079170    4.695414    0.331100
     37          1           0        1.511443    2.868968   -0.509581
     38          1           0        3.760638    1.351439    3.181980
     39          1           0        3.453457   -0.343139    3.643093
     40          1           0        5.013870    0.408594    3.995854
     41          1           0        5.265275   -1.094609    2.034671
     42          1           0        5.562471    0.577964    1.576356
     43          1           0        1.736025    0.397629    1.551764
     44          1           0        4.989055   -0.963721   -0.783536
     45          1           0        2.925360   -0.998340   -2.287024
     46          8           0       -1.248796   -0.047927   -2.770208
     47          1           0       -1.152987   -0.593392   -3.575690
     48          1           0       -1.999192    0.572503   -2.843377
     49         27           0        0.150546   -0.124213   -1.311809
     50          8           0        1.122304   -0.969016   -2.420061
     51          1           0        1.321332   -0.618122   -3.291187
     52          1           0        1.179650   -1.920900   -2.530639
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1913948      0.1630279      0.1238354
 Standard basis: LANL2DZ (5D, 7F)
 There are   287 symmetry adapted cartesian basis functions of A   symmetry.
 There are   285 symmetry adapted basis functions of A   symmetry.
   285 basis functions,   739 primitive gaussians,   287 cartesian basis functions
    96 alpha electrons       95 beta electrons
       nuclear repulsion energy      2460.5887575861 Hartrees.
 NAtoms=   52 NActive=   52 NUniq=   52 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   16110 NPrTT=  113318 LenC2=   14697 LenP2D=   57851.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   285 RedAO= T EigKep=  1.51D-03  NBF=   285
 NBsUse=   285 1.00D-06 EigRej= -1.00D+00 NBFU=   285
 ExpMin= 2.30D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Restarting incremental Fock formation.
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Restarting incremental Fock formation.
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Restarting incremental Fock formation.
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Restarting incremental Fock formation.
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Restarting incremental Fock formation.
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Restarting incremental Fock formation.
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 Rare condition: small coef for last iteration:  0.000D+00
 >>>>>>>>>> Convergence criterion not met.
 SCF Done:  E(UB3LYP) =  -1211.88451061     A.U. after  129 cycles
            NFock=128  Conv=0.60D-04     -V/T= 2.0551
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9332 S= 0.5877
 <L.S>= 0.000000000000E+00
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.9332,   after     0.7508
 Convergence failure -- run terminated.
 Error termination via Lnk1e in /home/long/gaussian/g09/l502.exe at Thu May 14 11:14:15 2020.
 Job cpu time:       0 days  1 hours 23 minutes 56.5 seconds.
 File lengths (MBytes):  RWF=     80 Int=      0 D2E=      0 Chk=      3 Scr=      1
